N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-phenoxyacetamide

• ChemBase编号: 326414
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: n1c(oc(c1CNC(=O)COc1ccccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C27H25N3O4/c1-19-24(17-28-26(32)18-33-23-10-6-3-7-11-23)30-27(34-19)21-12-14-22(15-13-21)29-25(31)16-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,28,32)(H,29,31)
• InChIKey: OELJVFUYTMTSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-phenoxyacetamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.762701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7545044
• LogD (pH = 7.4): 3.7545078
• Log P: 3.7545094
• 摩尔折射率: 139.9607 cm^3
• 极化性: 49.81999 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -6.34
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9